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opti relax conp comp molmec

#CaSO4 HH

switch rfo gnorm 0.1

name CaSO4-HH
cell
12.0317 6.9269 12.6712  90 90.27 90
fractional 
S   -0.002       0.024       0.253
S    0.723       0.191       0.417
S    0.276       0.204       0.087
Ca   0.000       0.015       0.500
Ca   0.718       0.177       0.157
Ca   0.263       0.218       0.337
Ca   0.000       0.000       0.000
O1   0.072       0.156       0.315
O1   0.063       0.898       0.181
O1  -0.079       0.130       0.180
O1  -0.065       0.895       0.325
O1   0.738       0.338       0.333
O1   0.629       0.232       0.489
O1   0.825       0.180       0.486
O1   0.706      -0.003       0.365
O1   0.226       0.364       0.148
O1   0.376       0.244       0.022
O1   0.194       0.131       0.007
O1   0.299       0.042       0.161
O2   0.049       0.503       0.650 
O2   0.000       0.349       0.000
H   -0.049       0.436       0.039
H   -0.021       0.567       0.659
H    0.049       0.400       0.703
space
I 1 2 1

species
Ca  2.00
S   1.36
O1 -0.84
O2 -0.82
H   0.41
end

element
cova Ca 0.1
end

# fitting

observables
weights 27
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 32 33
100 100 100 100 100 100 100 100 100 100
100 100 100 100 100 100 100 100 100 100 100
100000 100000 100000 100000 100000 100000
end

# common

buck inter
Ca core  O1 core     1651.39    0.2931    0.00   15.0    0 0 0
buck inter
O1 core  O1 core   103585.02    0.2000   25.98   15.0    0 0 0
morse bond
S core   O1 core        5.00    1.2000    1.505          0 0 0
three bond
S core  O1 core  O1 core   15.0    109.47   0 0 

# water

buckingham inter
O1  O2    64972.27    0.2146   29.76   15.0    0 0 0
buckingham inter
O2  O2    58213.81    0.2099   30.42   15.0    0 0 0
buckingham inter
Ca  O2     1374.31    0.2997    0.00   15.0    0 0 0

buckingham inter
H   O1     1009.93    0.1995    4.84   15.0    0 0 0

harmonic bond
H core   O2 core         62.6567     0.96   0.0   0 0
three bond
O2 core  H core  H core   5.0416   104.50         0 0

print 1